[3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea

C18H28N4O — CID 121376198

IUPAC[3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea
SMILESCc1ccnn1CC12CC3(C)CC(C)(C1)CC(NC(N)=O)(C3)C2
InChIInChI=1S/C18H28N4O/c1-13-4-5-20-22(13)12-17-7-15(2)6-16(3,8-17)10-18(9-15,11-17)21-14(19)23/h4-5H,6-12H2,1-3H3,(H3,19,21,23)
InChIKeyBZPFATINIXQQKV-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.98
Rot. Bonds3

About [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea

[3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea (PubChem CID 121376198) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea.

Molecular Properties

Compound Name[3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea
PubChem CID121376198
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea
SMILESCc1ccnn1CC12CC3(C)CC(C)(C1)CC(NC(N)=O)(C3)C2
InChIInChI=1S/C18H28N4O/c1-13-4-5-20-22(13)12-17-7-15(2)6-16(3,8-17)10-18(9-15,11-17)21-14(19)23/h4-5H,6-12H2,1-3H3,(H3,19,21,23)
InChIKeyBZPFATINIXQQKV-UHFFFAOYSA-N
XLogP2.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea?
The IUPAC name of [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea (CID 121376198) is [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea.
What is the SMILES notation for [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea?
The canonical SMILES for [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea is Cc1ccnn1CC12CC3(C)CC(C)(C1)CC(NC(N)=O)(C3)C2.
What is the InChIKey of [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea?
The InChIKey is BZPFATINIXQQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-13-4-5-20-22(13)12-17-7-15(2)6-16(3,8-17)10-18(9-15,11-17)21-14(19)23/h4-5H,6-12H2,1-3H3,(H3,19,21,23).
What are the key properties of [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea?
[3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea has a molecular weight of 316.45 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea is sourced from PubChem (CID 121376198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).